
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:12:50
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -456.8164045     RMS force=    0.8880701826E-06
 OPTIM> Final energy  =    -451.1613492     RMS force=    0.8479623957E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 checkperc> Increasing con cutoff atoms     3   12 from     0.26794E-01 to     0.28704E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14867E-01 to     0.14970E-01 ref=     2.4010    
 checkperc> Increasing con cutoff atoms     5    6 from     0.56363E-03 to     0.59339E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    54   75 from     0.10156E-01 to     0.10537E-01 ref=     2.4176    
 checkperc> Increasing con cutoff atoms    56   59 from     0.39600E-02 to     0.41297E-02 ref=     1.5031    
 checkperc> Increasing con cutoff atoms    59   62 from     0.23722E-02 to     0.25260E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    59   63 from     0.19973E-02 to     0.20827E-02 ref=     3.2016    
 checkperc> Increasing con cutoff atoms    65   66 from     0.10858E-03 to     0.11915E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    69   71 from     0.30700E-03 to     0.39269E-03 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    70   73 from     0.41464E-02 to     0.42361E-02 ref=     3.4357    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17041E-02 to     0.17113E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    74   76 from     0.16946E-02 to     0.23287E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    74   77 from     0.67716E-02 to     0.77855E-02 ref=     2.0201    
 checkperc> Increasing con cutoff atoms    80   84 from     0.83640E-02 to     0.83780E-02 ref=     2.1594    
 checkperc> Increasing con cutoff atoms   134  138 from     0.45277E-01 to     0.45586E-01 ref=     2.4757    
 checkperc> Increasing con cutoff atoms   141  144 from     0.42522E-02 to     0.48180E-02 ref=     2.2370    
 checkperc> Increasing con cutoff atoms   141  145 from     0.88656E-02 to     0.98224E-02 ref=     3.2044    
 checkperc> Increasing con cutoff atoms   153  155 from     0.18301E-02 to     0.18398E-02 ref=     1.4137    
 checkperc> Increasing con cutoff atoms   158  162 from     0.45238E-01 to     0.49133E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   160  161 from     0.89706E-03 to     0.94917E-03 ref=     1.0905    
 initialise> Interpolation metric value for minima 1 and 2 is      42.93997875    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     40962.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.43     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    235 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    260 steps, energy/image=    -84.88936732     RMS=18.03342385     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   41.07     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 420 RMS= 0.0550 Dev= 2.35% S= 40.13 time= 37.84
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  62.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1196 steps. Energy=    -451.0612767       time=      12.47
 Minus side of path:                    1238 steps. Energy=    -451.1613492       time=      12.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0612767 0.65491         -450.4063664 0.75498         -451.1613492  15.909  14.524   2.677  81.424
        *NEW* (Placed in 3)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    54   64 from     0.13886     to     0.15152     ref=     4.7308    
 checkperc> Increasing con cutoff atoms    55   76 from     0.14433     to     0.15177     ref=     2.6292    
 checkperc> Increasing con cutoff atoms    55   78 from     0.12372     to     0.12703     ref=     4.0693    
 checkperc> Increasing con cutoff atoms    57   58 from     0.35460E-02 to     0.43208E-02 ref=     1.7538    
 checkperc> Increasing con cutoff atoms    59   70 from     0.13274E-01 to     0.14727E-01 ref=     4.8074    
 checkperc> Increasing con cutoff atoms    60   70 from     0.33996E-02 to     0.48820E-02 ref=     5.6588    
 checkperc> Increasing con cutoff atoms    61   70 from     0.49192E-02 to     0.57241E-02 ref=     6.7297    
 checkperc> Increasing con cutoff atoms    65   70 from     0.30352E-02 to     0.31854E-02 ref=     3.4094    
 checkperc> Increasing con cutoff atoms    66   70 from     0.30292E-02 to     0.30489E-02 ref=     4.3088    
 checkperc> Increasing con cutoff atoms    67   68 from     0.21024E-03 to     0.30882E-03 ref=     1.0826    
 checkperc> Increasing con cutoff atoms    69   71 from     0.39269E-03 to     0.76464E-03 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    69   73 from     0.50266E-02 to     0.50491E-02 ref=     2.4617    
 checkperc> Increasing con cutoff atoms    70   71 from     0.72281E-03 to     0.25594E-02 ref=     2.1603    
 checkperc> Increasing con cutoff atoms    70   73 from     0.42361E-02 to     0.58464E-02 ref=     3.4357    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17113E-02 to     0.21083E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    76   89 from     0.36085E-01 to     0.38141E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    93  105 from     0.19804E-01 to     0.20455E-01 ref=     2.4754    
 checkperc> Increasing con cutoff atoms    93  107 from     0.17941E-01 to     0.18105E-01 ref=     3.8822    
 checkperc> Increasing con cutoff atoms   107  113 from     0.55015E-01 to     0.60806E-01 ref=     2.5502    
 checkperc> Increasing con cutoff atoms   107  115 from     0.60730E-01 to     0.64125E-01 ref=     4.1486    
 checkperc> Increasing con cutoff atoms   110  113 from     0.12093E-01 to     0.13544E-01 ref=     2.0139    
 checkperc> Increasing con cutoff atoms   111  113 from     0.87135E-02 to     0.89721E-02 ref=     3.1327    
 checkperc> Increasing con cutoff atoms   114  133 from     0.15388E-01 to     0.15555E-01 ref=     2.4231    
 checkperc> Increasing con cutoff atoms   138  146 from     0.17218E-01 to     0.17351E-01 ref=     3.8234    
 checkperc> Increasing con cutoff atoms   140  141 from     0.19404E-01 to     0.20726E-01 ref=     2.1126    
 checkperc> Increasing con cutoff atoms   142  144 from     0.26534E-02 to     0.29135E-02 ref=     1.3797    
 checkperc> Increasing con cutoff atoms   142  145 from     0.11537E-01 to     0.12349E-01 ref=     2.1174    
 checkperc> Increasing con cutoff atoms   142  146 from     0.40782E-02 to     0.45562E-02 ref=     2.2799    
 checkperc> Increasing con cutoff atoms   143  144 from     0.67316E-02 to     0.87367E-02 ref=     2.1880    
 checkperc> Increasing con cutoff atoms   143  145 from     0.14505E-01 to     0.27070E-01 ref=     2.5585    
 checkperc> Increasing con cutoff atoms   143  146 from     0.55178E-02 to     0.57484E-02 ref=     3.3156    
 checkperc> Increasing con cutoff atoms   145  146 from     0.11370E-01 to     0.12852E-01 ref=     2.1343    
 checkperc> Increasing con cutoff atoms   203  207 from     0.23702E-01 to     0.23714E-01 ref=     2.1543    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     46466.    
 decide> The unconnected minima in the chain and their distances are:
     3       35.91     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    379 fraction=    0.990000 images=     5 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    404 steps, energy/image=    -419.8086369     RMS=.6916026907     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   44.11     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 455 RMS= 0.0762 Dev= 1.47% S= 41.24 time= 43.94
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 140.61
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     81924.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.43     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    279 fraction=    0.990000 images=    16 time=       2.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    304 steps, energy/image=    -418.7105060     RMS=.9149041964     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   63.47     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0471 Dev= 4.78% S= 42.19 time= 138.93
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  40.15
 isnewts> transition state is the same as number        1 energy=     -450.4063664384
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1212 steps. Energy=    -451.0612767       time=      12.18
 Minus side of path:                    1222 steps. Energy=    -451.1613492       time=      12.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0612767 0.65491         -450.4063664 0.75498         -451.1613492  15.909  14.524   2.677  81.443
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     92933.    
 decide> The unconnected minima in the chain and their distances are:
     3       35.91     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   205
 intlbfgs> Backtracking      2 steps, current active atoms=   205
 intlbfgs> Backtracking      3 steps, current active atoms=   206
 intlbfgs> switch on true potential at step   1033 fraction=    0.990000 images=    16 time=       5.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1058 steps, energy/image=    -395.1492586     RMS=1.628953776     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   53.71     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2475803739E-01
 Double-ended search iterations= 805 RMS= 0.0403 Dev= 3.89% S= 50.12 time= 137.10
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  76.90

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1811 steps. Energy=    -456.7550885       time=      22.32
 Minus side of path:                    1338 steps. Energy=    -459.6829059       time=      14.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.7550885  5.3736         -451.3814554  8.3015         -459.6829059  76.955  67.963   1.650 132.094
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     2   12 from     0.33735E-01 to     0.34023E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14970E-01 to     0.15814E-01 ref=     2.4010    
 checkperc> Increasing con cutoff atoms    17   18 from     0.12576E-01 to     0.12724E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    65   66 from     0.11915E-03 to     0.12848E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    65   71 from     0.33237E-02 to     0.33509E-02 ref=     2.8190    
 checkperc> Increasing con cutoff atoms    80   84 from     0.83780E-02 to     0.94786E-02 ref=     2.1594    
 checkperc> Increasing con cutoff atoms   153  155 from     0.18398E-02 to     0.18501E-02 ref=     1.4137    
 checkperc> Increasing con cutoff atoms   158  162 from     0.49133E-01 to     0.49236E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms    17   18 from     0.12724E-01 to     0.13166E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    36   37 from     0.12265E-02 to     0.16386E-02 ref=     1.2360    
 checkperc> Increasing con cutoff atoms    37   40 from     0.26706E-01 to     0.30388E-01 ref=     2.8750    
 checkperc> Increasing con cutoff atoms    50   51 from     0.23503E-02 to     0.24804E-02 ref=     1.2317    
 checkperc> Increasing con cutoff atoms    50   55 from     0.84502E-01 to     0.85446E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms    52   58 from     0.98528E-01 to     0.10778     ref=     2.7385    
 checkperc> Increasing con cutoff atoms    54   58 from     0.10855E-01 to     0.11143E-01 ref=     2.1512    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14019E-01 to     0.20402E-01 ref=     2.4620    
 checkperc> Increasing con cutoff atoms    54   77 from     0.30507E-01 to     0.34618E-01 ref=     2.5670    
 checkperc> Increasing con cutoff atoms    55   56 from     0.12082E-01 to     0.15535E-01 ref=     2.1463    
 checkperc> Increasing con cutoff atoms    55   59 from     0.13385     to     0.15342     ref=     2.8465    
 checkperc> Increasing con cutoff atoms    55   76 from     0.15177     to     0.16581     ref=     2.6292    
 checkperc> Increasing con cutoff atoms    55   78 from     0.12703     to     0.14433     ref=     4.0693    
 checkperc> Increasing con cutoff atoms    58   74 from     0.11680     to     0.14975     ref=     2.7410    
 checkperc> Increasing con cutoff atoms    59   61 from     0.18196E-02 to     0.27582E-02 ref=     2.1640    
 checkperc> Increasing con cutoff atoms    60   61 from     0.48376E-03 to     0.13986E-02 ref=     1.0842    
 checkperc> Increasing con cutoff atoms    61   67 from     0.20209E-02 to     0.20375E-02 ref=     5.7140    
 checkperc> Increasing con cutoff atoms    61   73 from     0.26013E-02 to     0.26656E-02 ref=     3.3012    
 checkperc> Increasing con cutoff atoms    64   67 from     0.66193E-03 to     0.10263E-02 ref=     2.4220    
 checkperc> Increasing con cutoff atoms    64   68 from     0.12090E-02 to     0.18107E-02 ref=     3.4058    
 checkperc> Increasing con cutoff atoms    65   66 from     0.12848E-03 to     0.55597E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    67   68 from     0.30882E-03 to     0.12420E-02 ref=     1.0826    
 checkperc> Increasing con cutoff atoms    68   69 from     0.15245E-02 to     0.19826E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    68   71 from     0.96803E-03 to     0.16009E-02 ref=     3.4243    
 checkperc> Increasing con cutoff atoms    74   78 from     0.22627E-01 to     0.23959E-01 ref=     2.4911    
 checkperc> Increasing con cutoff atoms    75   76 from     0.83740E-02 to     0.99635E-02 ref=     2.2495    
 checkperc> Increasing con cutoff atoms    75   78 from     0.54507E-01 to     0.62280E-01 ref=     2.8394    
 checkperc> Increasing con cutoff atoms    76   80 from     0.21827E-01 to     0.23579E-01 ref=     2.4755    
 checkperc> Increasing con cutoff atoms    76   89 from     0.38141E-01 to     0.42879E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    77   78 from     0.15455E-01 to     0.22332E-01 ref=     2.1277    
 checkperc> Increasing con cutoff atoms    91   93 from     0.42498E-02 to     0.43705E-02 ref=     1.4706    
 checkperc> Increasing con cutoff atoms    93   98 from     0.31367E-01 to     0.32670E-01 ref=     2.5734    
 checkperc> Increasing con cutoff atoms   107  112 from     0.27836E-01 to     0.31897E-01 ref=     2.4549    
 checkperc> Increasing con cutoff atoms   107  113 from     0.60806E-01 to     0.75316E-01 ref=     2.5502    
 checkperc> Increasing con cutoff atoms   110  112 from     0.34830E-02 to     0.36755E-02 ref=     1.3378    
 checkperc> Increasing con cutoff atoms   110  113 from     0.13544E-01 to     0.21036E-01 ref=     2.0139    
 checkperc> Increasing con cutoff atoms   111  113 from     0.89721E-02 to     0.11982E-01 ref=     3.1327    
 checkperc> Increasing con cutoff atoms   111  114 from     0.49051E-01 to     0.54005E-01 ref=     2.8553    
 checkperc> Increasing con cutoff atoms   113  114 from     0.16835E-01 to     0.16941E-01 ref=     2.1345    
 checkperc> Increasing con cutoff atoms   116  117 from     0.10843E-02 to     0.20877E-02 ref=     1.0916    
 checkperc> Increasing con cutoff atoms   147  153 from     0.52339E-02 to     0.52827E-02 ref=     2.8171    
 checkperc> Increasing con cutoff atoms   149  154 from     0.95728E-02 to     0.97707E-02 ref=     3.4102    
 checkperc> Increasing con cutoff atoms   163  166 from     0.56885E-01 to     0.58531E-01 ref=     2.4584    
 checkperc> Increasing con cutoff atoms   166  167 from     0.46663E-02 to     0.47482E-02 ref=     1.7666    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     37810.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.52     4     4        1.91     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    437 fraction=    0.990000 images=     8 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    462 steps, energy/image=    -414.3786423     RMS=.9160397688     images=   9
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   67.75     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 700 RMS= 0.0580 Dev= 5.17% S= 40.02 time= 103.72
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  50.24
 isnewts> transition state is the same as number        1 energy=     -450.4063664382
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   218
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -452.2214951     RMS=.2411126168E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   1.962     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0239 Dev= 0.79% S= 1.91 time= 1.05
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  39.00

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1146 steps. Energy=    -456.8164045       time=      11.27
 Minus side of path:                    1123 steps. Energy=    -456.6712341       time=      11.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8164045 0.72685         -456.0895540 0.58168         -456.6712341  15.513  13.580   2.216  98.357
        Known (#1)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     1    7 from     0.80095E-02 to     0.84770E-02 ref=     2.4993    
 checkperc> Increasing con cutoff atoms     5    7 from     0.19374E-02 to     0.20270E-02 ref=     1.5360    
 checkperc> Increasing con cutoff atoms     5    9 from     0.59700E-02 to     0.60071E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms    16   18 from     0.42975E-02 to     0.48817E-02 ref=     1.5409    
 checkperc> Increasing con cutoff atoms    16   41 from     0.57171E-01 to     0.61071E-01 ref=     4.2048    
 checkperc> Increasing con cutoff atoms    20   21 from     0.18485E-01 to     0.18872E-01 ref=     2.1075    
 checkperc> Increasing con cutoff atoms    48   49 from     0.65158E-03 to     0.65304E-03 ref=    0.97632    
 checkperc> Increasing con cutoff atoms    78   89 from     0.54759E-02 to     0.55785E-02 ref=     1.5424    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15176E-01 to     0.18082E-01 ref=     2.1559    
 checkperc> Increasing con cutoff atoms   138  140 from     0.16406E-02 to     0.18284E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms   138  141 from     0.61136E-02 to     0.67344E-02 ref=     1.5036    
 checkperc> Increasing con cutoff atoms   140  141 from     0.20726E-01 to     0.21207E-01 ref=     2.1126    
 checkperc> Increasing con cutoff atoms   151  152 from     0.10663E-02 to     0.12563E-02 ref=     1.0818    
 checkperc> Increasing con cutoff atoms   151  155 from     0.63755E-02 to     0.68260E-02 ref=     2.4616    
 checkperc> Increasing con cutoff atoms   158  162 from     0.49236E-01 to     0.49601E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   160  161 from     0.94917E-03 to     0.98837E-03 ref=     1.0905    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     42585.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.88     4     4        1.91     1 
 

 tryconnect> Interpolation for minima 3_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    351 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    376 steps, energy/image=    -439.3104962     RMS=.9917292417     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   39.62     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0497 Dev= 2.06% S= 39.37 time= 31.45
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 130.56

 tryconnect> Interpolation for minima 1_S and 4_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   218
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -452.2202249     RMS=.2360529095E-01 images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   1.933     Attempts, images and iterations=     1     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0094 Dev= 0.24% S= 1.93 time= 4.18
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  14.45

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     981 steps. Energy=    -456.7550885       time=       9.11
 Minus side of path:                    1086 steps. Energy=    -456.8164045       time=      10.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.7550885 0.47692E-03     -456.7546116 0.61793E-01     -456.8164045   1.912   1.912   2.916  74.766
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     54401.    
 decide> The unconnected minima in the chain and their distances are:
     3       37.85     6 
 

 tryconnect> Interpolation for minima 3_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    326 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    351 steps, energy/image=    -436.6625356     RMS=1.240741453     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   40.31     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0700 Dev= 3.28% S= 43.01 time= 37.38
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        204
 DNEB run yielded 1 true transition state(s) time= 104.69
 isnewts> transition state is the same as number        3 energy=     -451.3814553796
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1827 steps. Energy=    -456.7550885       time=      22.11
 Minus side of path:                    1344 steps. Energy=    -459.6829059       time=      14.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.7550885  5.3736         -451.3814554  8.3015         -459.6829059  76.951  67.975   1.650 132.121
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     59360.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.97     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   4734 fraction=    0.990000 images=     5 time=       4.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   4759 steps, energy/image=    -333.5505716     RMS=10.78610455     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   41.25     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0722 Dev= 4.38% S= 47.76 time= 37.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  41.39
 isnewts> transition state is the same as number        1 energy=     -450.4063664382
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     75605.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.52     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    291 fraction=    0.990000 images=    18 time=       2.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    316 steps, energy/image=    -386.5135539     RMS=1.696513859     images=  18
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   54.51     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5404369067E-01
 Double-ended search iterations= 805 RMS= 0.0325 Dev= 5.51% S= 51.62 time= 137.17
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  39.52
 isnewts> transition state is the same as number        1 energy=     -450.4063664383
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     85143.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.88     4 
 

 tryconnect> Interpolation for minima 3_F and 4_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    281 fraction=    0.990000 images=    17 time=       2.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    306 steps, energy/image=    -413.8557963     RMS=.8887742110     images=  17
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   50.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 805 RMS= 0.0392 Dev= 3.15% S= 47.66 time= 137.09
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 132.35
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.10177E+06
 decide> The unconnected minima in the chain and their distances are:
     3       46.64     5 
 

 tryconnect> Interpolation for minima 3_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     8
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    423 fraction=    0.990000 images=     4 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    448 steps, energy/image=    -435.1770663     RMS=.8113815470     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   47.98     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0385 Dev= 1.90% S= 54.43 time= 50.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  49.67

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1872 steps. Energy=    -456.7550885       time=      23.11
 Minus side of path:                    1938 steps. Energy=    -458.7506890       time=      24.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.7550885  5.5464         -451.2087276  7.5420         -458.7506890  73.990  67.446   1.797 121.288
        Known (#4)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     2    6 from     0.12253E-02 to     0.13595E-02 ref=     2.9470    
 checkperc> Increasing con cutoff atoms     5   13 from     0.58711E-02 to     0.58821E-02 ref=     2.3997    
 checkperc> Increasing con cutoff atoms     5   14 from     0.16452E-01 to     0.19481E-01 ref=     2.4647    
 checkperc> Increasing con cutoff atoms    12   14 from     0.25127E-02 to     0.27865E-02 ref=     1.3411    
 checkperc> Increasing con cutoff atoms    16   39 from     0.24960E-01 to     0.28796E-01 ref=     2.5533    
 checkperc> Increasing con cutoff atoms    17   18 from     0.13166E-01 to     0.16216E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    24   33 from     0.16194E-02 to     0.16257E-02 ref=     3.5423    
 checkperc> Increasing con cutoff atoms    36   37 from     0.16386E-02 to     0.24137E-02 ref=     1.2360    
 checkperc> Increasing con cutoff atoms    37   38 from     0.76784E-02 to     0.10044E-01 ref=     2.2620    
 checkperc> Increasing con cutoff atoms    37   40 from     0.30388E-01 to     0.35024E-01 ref=     2.8750    
 checkperc> Increasing con cutoff atoms    40   55 from     0.42108E-01 to     0.64552E-01 ref=     4.1623    
 checkperc> Increasing con cutoff atoms    44   46 from     0.19228E-03 to     0.21284E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    50   55 from     0.85446E-01 to     0.97851E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms    52   56 from     0.19935E-01 to     0.25962E-01 ref=     2.4622    
 checkperc> Increasing con cutoff atoms    52   59 from     0.14828     to     0.15264     ref=     3.0329    
 checkperc> Increasing con cutoff atoms    56   74 from     0.32724E-01 to     0.37194E-01 ref=     2.5401    
 checkperc> Increasing con cutoff atoms    57   59 from     0.13822E-01 to     0.14471E-01 ref=     2.1038    
 checkperc> Increasing con cutoff atoms    57   74 from     0.12234     to     0.13562     ref=     2.7211    
 checkperc> Increasing con cutoff atoms    60   69 from     0.27300E-02 to     0.36114E-02 ref=     4.6372    
 checkperc> Increasing con cutoff atoms    60   71 from     0.53123E-02 to     0.61109E-02 ref=     3.6495    
 checkperc> Increasing con cutoff atoms    60   72 from     0.15314E-01 to     0.16570E-01 ref=     4.2035    
 checkperc> Increasing con cutoff atoms    60   73 from     0.20496E-02 to     0.20967E-02 ref=     2.2460    
 checkperc> Increasing con cutoff atoms    62   71 from     0.15035E-02 to     0.27929E-02 ref=     3.5435    
 checkperc> Increasing con cutoff atoms    62   72 from     0.61252E-02 to     0.92233E-02 ref=     4.3826    
 checkperc> Increasing con cutoff atoms    63   72 from     0.50132E-02 to     0.71526E-02 ref=     5.3618    
 checkperc> Increasing con cutoff atoms    64   72 from     0.24138E-02 to     0.40647E-02 ref=     3.4066    
 checkperc> Increasing con cutoff atoms    67   71 from     0.63693E-03 to     0.67728E-03 ref=     2.4449    
 checkperc> Increasing con cutoff atoms    71   73 from     0.21083E-02 to     0.28567E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    72   73 from     0.39601E-02 to     0.69464E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    89   94 from     0.84345E-01 to     0.99614E-01 ref=     2.7043    
 checkperc> Increasing con cutoff atoms    98   99 from     0.18009E-02 to     0.18917E-02 ref=     1.2266    
 checkperc> Increasing con cutoff atoms   114  116 from     0.47142E-02 to     0.52938E-02 ref=     1.5459    
 checkperc> Increasing con cutoff atoms   149  154 from     0.97707E-02 to     0.97847E-02 ref=     3.4102    
 checkperc> Increasing con cutoff atoms   179  186 from     0.36157E-02 to     0.81392E-02 ref=     4.5048    
 checkperc> Increasing con cutoff atoms   184  185 from     0.68331E-03 to     0.15842E-02 ref=     1.4036    
 checkperc> Increasing con cutoff atoms   184  186 from     0.24566E-02 to     0.51990E-02 ref=     2.1599    
 checkperc> Increasing con cutoff atoms   185  186 from     0.62679E-03 to     0.10596E-02 ref=     1.0807    
 checkperc> Increasing con cutoff atoms   186  193 from     0.41539E-02 to     0.54205E-02 ref=     3.4572    
 checkperc> Increasing con cutoff atoms   187  188 from     0.87971E-03 to     0.11161E-02 ref=     1.0821    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     84083.    
 decide> The unconnected minima in the chain and their distances are:
     3       43.77     7 
 

 tryconnect> Interpolation for minima 3_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     8
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    353 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    378 steps, energy/image=    -433.5077045     RMS=.6654527601     images=   6
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   51.12     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 525 RMS= 0.0299 Dev= 1.42% S= 47.34 time= 58.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  73.62

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1914 steps. Energy=    -459.6829059       time=      23.54
 Minus side of path:                    1238 steps. Energy=    -456.7550885       time=      12.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6829059  7.0088         -452.6740980  4.0810         -456.7550885  73.233  67.887   1.636 133.239
        Known (#5)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     99476.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.29     7 
 

 tryconnect> Interpolation for minima 2_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    554 fraction=    0.990000 images=     6 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    579 steps, energy/image=    -431.5831691     RMS=1.078975946     images=   7
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   52.61     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.6569044378E-01
 Double-ended search iterations= 525 RMS= 0.0232 Dev= 2.79% S= 55.60 time= 58.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  24.87

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1177 steps. Energy=    -450.3981184       time=      11.62
 Minus side of path:                    1117 steps. Energy=    -451.1613492       time=      10.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3981184 0.12631         -450.2718071 0.88954         -451.1613492   7.909   7.353  10.554  20.656
        *NEW* (Placed in 8)                                     Known (#2)
 checkperc> Increasing con cutoff atoms     6    7 from     0.69386E-02 to     0.70303E-02 ref=     2.1294    
 checkperc> Increasing con cutoff atoms    52   58 from     0.10778     to     0.11395     ref=     2.7385    
 checkperc> Increasing con cutoff atoms    54   58 from     0.11143E-01 to     0.11647E-01 ref=     2.1512    
 checkperc> Increasing con cutoff atoms    54   59 from     0.29625E-01 to     0.32243E-01 ref=     2.5965    
 checkperc> Increasing con cutoff atoms    54   74 from     0.52104E-02 to     0.53373E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    56   59 from     0.41297E-02 to     0.44613E-02 ref=     1.5031    
 checkperc> Increasing con cutoff atoms    56   64 from     0.14219E-01 to     0.15504E-01 ref=     3.8220    
 checkperc> Increasing con cutoff atoms    56   65 from     0.23278E-01 to     0.25384E-01 ref=     5.1151    
 checkperc> Increasing con cutoff atoms    56   66 from     0.14667E-01 to     0.15905E-01 ref=     5.9818    
 checkperc> Increasing con cutoff atoms    56   67 from     0.41089E-01 to     0.44973E-01 ref=     5.5265    
 checkperc> Increasing con cutoff atoms    56   68 from     0.42211E-01 to     0.46229E-01 ref=     6.6040    
 checkperc> Increasing con cutoff atoms    56   69 from     0.52596E-01 to     0.58335E-01 ref=     4.8334    
 checkperc> Increasing con cutoff atoms    56   70 from     0.58657E-01 to     0.66460E-01 ref=     5.5629    
 checkperc> Increasing con cutoff atoms    56   71 from     0.54997E-01 to     0.60626E-01 ref=     3.4446    
 checkperc> Increasing con cutoff atoms    56   72 from     0.76361E-01 to     0.82991E-01 ref=     3.2822    
 checkperc> Increasing con cutoff atoms    56   73 from     0.27009E-01 to     0.29694E-01 ref=     2.6942    
 checkperc> Increasing con cutoff atoms    59   62 from     0.25260E-02 to     0.25777E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    59   64 from     0.34514E-02 to     0.34590E-02 ref=     2.3489    
 checkperc> Increasing con cutoff atoms    59   65 from     0.59371E-02 to     0.60531E-02 ref=     3.6935    
 checkperc> Increasing con cutoff atoms    59   67 from     0.11526E-01 to     0.12174E-01 ref=     4.2990    
 checkperc> Increasing con cutoff atoms    59   68 from     0.11500E-01 to     0.11962E-01 ref=     5.3793    
 checkperc> Increasing con cutoff atoms    59   69 from     0.12953E-01 to     0.14594E-01 ref=     3.8955    
 checkperc> Increasing con cutoff atoms    59   70 from     0.14727E-01 to     0.16124E-01 ref=     4.8074    
 checkperc> Increasing con cutoff atoms    59   71 from     0.13668E-01 to     0.15182E-01 ref=     2.6652    
 checkperc> Increasing con cutoff atoms    59   72 from     0.22220E-01 to     0.23755E-01 ref=     2.9915    
 checkperc> Increasing con cutoff atoms    59   73 from     0.56012E-02 to     0.61047E-02 ref=     1.4677    
 checkperc> Increasing con cutoff atoms    60   62 from     0.15195E-02 to     0.17211E-02 ref=     1.3801    
 checkperc> Increasing con cutoff atoms    60   63 from     0.15459E-02 to     0.17451E-02 ref=     2.1146    
 checkperc> Increasing con cutoff atoms    60   66 from     0.81439E-02 to     0.90334E-02 ref=     4.1918    
 checkperc> Increasing con cutoff atoms    61   63 from     0.42105E-02 to     0.43449E-02 ref=     2.5620    
 checkperc> Increasing con cutoff atoms    61   66 from     0.11505E-01 to     0.12482E-01 ref=     5.0771    
 checkperc> Increasing con cutoff atoms    61   69 from     0.37930E-02 to     0.42968E-02 ref=     5.7168    
 checkperc> Increasing con cutoff atoms    61   70 from     0.57241E-02 to     0.64890E-02 ref=     6.7297    
 checkperc> Increasing con cutoff atoms    61   71 from     0.75981E-02 to     0.83951E-02 ref=     4.6839    
 checkperc> Increasing con cutoff atoms    61   72 from     0.19746E-01 to     0.20959E-01 ref=     5.1437    
 checkperc> Increasing con cutoff atoms    61   73 from     0.26656E-02 to     0.27409E-02 ref=     3.3012    
 checkperc> Increasing con cutoff atoms    62   65 from     0.53309E-02 to     0.58885E-02 ref=     2.5489    
 checkperc> Increasing con cutoff atoms    62   66 from     0.84054E-02 to     0.97802E-02 ref=     2.8853    
 checkperc> Increasing con cutoff atoms    62   67 from     0.36504E-02 to     0.37144E-02 ref=     3.7625    
 checkperc> Increasing con cutoff atoms    62   73 from     0.26790E-02 to     0.29345E-02 ref=     2.2214    
 checkperc> Increasing con cutoff atoms    63   65 from     0.77666E-02 to     0.92898E-02 ref=     2.9229    
 checkperc> Increasing con cutoff atoms    63   66 from     0.12674E-01 to     0.14927E-01 ref=     2.8789    
 checkperc> Increasing con cutoff atoms    63   67 from     0.71546E-02 to     0.82535E-02 ref=     4.2831    
 checkperc> Increasing con cutoff atoms    63   68 from     0.91065E-02 to     0.10203E-01 ref=     5.0721    
 checkperc> Increasing con cutoff atoms    64   73 from     0.18847E-02 to     0.20802E-02 ref=     1.4297    
 checkperc> Increasing con cutoff atoms    65   69 from     0.32426E-02 to     0.32506E-02 ref=     2.4302    
 checkperc> Increasing con cutoff atoms    65   73 from     0.51209E-02 to     0.54757E-02 ref=     2.4856    
 checkperc> Increasing con cutoff atoms    66   73 from     0.40538E-02 to     0.43449E-02 ref=     3.4590    
 checkperc> Increasing con cutoff atoms    67   73 from     0.78040E-02 to     0.82351E-02 ref=     2.8599    
 checkperc> Increasing con cutoff atoms    68   73 from     0.79153E-02 to     0.82509E-02 ref=     3.9425    
 checkperc> Increasing con cutoff atoms    69   73 from     0.50491E-02 to     0.58581E-02 ref=     2.4617    
 checkperc> Increasing con cutoff atoms   114  119 from     0.55167E-01 to     0.56384E-01 ref=     2.6045    
 checkperc> Increasing con cutoff atoms   117  119 from     0.27385E-01 to     0.27929E-01 ref=     2.1433    
 checkperc> Increasing con cutoff atoms   138  146 from     0.17351E-01 to     0.17854E-01 ref=     3.8234    
 checkperc> Increasing con cutoff atoms   142  147 from     0.61169E-02 to     0.62502E-02 ref=     3.6607    
 checkperc> Increasing con cutoff atoms   142  149 from     0.43894E-02 to     0.45880E-02 ref=     4.6455    
 checkperc> Increasing con cutoff atoms   144  145 from     0.58322E-02 to     0.60329E-02 ref=     1.0188    
 checkperc> Increasing con cutoff atoms   145  155 from     0.89242E-02 to     0.91681E-02 ref=     3.2085    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     41342.    
 decide> The unconnected minima in the chain and their distances are:
     8       34.54     4 
 

 tryconnect> Interpolation for minima 4_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    316 fraction=    0.990000 images=     3 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    341 steps, energy/image=    -434.4393447     RMS=1.034969941     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   38.75     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0591 Dev= 3.29% S= 41.08 time= 31.39
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  47.48
 isnewts> transition state is the same as number        9 energy=     -450.2718070928
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1134 steps. Energy=    -451.1613492       time=      11.21
 Minus side of path:                    1170 steps. Energy=    -450.3981184       time=      11.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1613492 0.88954         -450.2718071 0.12631         -450.3981184   7.909   7.353  10.553  20.657
        Known (#2)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     44753.    
 decide> The unconnected minima in the chain and their distances are:
     8       35.46     1 
 

 tryconnect> Interpolation for minima 1_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    42
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   190
 intlbfgs> switch on true potential at step    495 fraction=    0.990000 images=     3 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    520 steps, energy/image=    -423.9856439     RMS=1.093211147     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   39.54     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0542 Dev= 2.91% S= 41.28 time= 31.43
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=  45.43
 isnewts> transition state is the same as number        9 energy=     -450.2718070928
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     63974.    
 decide> The unconnected minima in the chain and their distances are:
     8       39.95     6 
 

 tryconnect> Interpolation for minima 6_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    25
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    452 fraction=    0.990000 images=     4 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    477 steps, energy/image=    -420.4188267     RMS=2.354617721     images=   5
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   42.02     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1558 Dev= 3.33% S= 48.23 time= 37.37
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 123.26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     82684.    
 decide> The unconnected minima in the chain and their distances are:
     8       34.54     4 
 

 tryconnect> Interpolation for minima 4_S and 8_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    253 fraction=    0.990000 images=    16 time=       2.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    278 steps, energy/image=    -74.65692441     RMS=15.38342164     images=  16
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   53.29     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 805 RMS= 0.0426 Dev= 5.66% S= 51.73 time= 137.13
 Following    2 images are candidates for TS:   18   21  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  49.36
 isnewts> transition state is the same as number        1 energy=     -450.4063664383
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        9 energy=     -450.2718070927
 tryconnect> Will not repeat search for TS      2 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     87020.    
 decide> The unconnected minima in the chain and their distances are:
     8       44.27     7 
 

 tryconnect> Interpolation for minima 7_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    518 fraction=    0.990000 images=     4 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    543 steps, energy/image=    -431.8731356     RMS=2.103635545     images=   5
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   47.23     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0456 Dev= 1.64% S= 50.57 time= 50.91
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  33.82

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1213 steps. Energy=    -450.6061068       time=      12.11
 Minus side of path:                    1651 steps. Energy=    -458.7506890       time=      19.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6061068 0.25918         -450.3469310  8.4038         -458.7506890  42.961  38.195   1.779 122.515
        *NEW* (Placed in 9)                                     Known (#7)
 checkperc> Increasing con cutoff atoms     2    7 from     0.19393E-01 to     0.19903E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms    60   67 from     0.12916E-02 to     0.13313E-02 ref=     4.6475    
 checkperc> Increasing con cutoff atoms    61   67 from     0.20375E-02 to     0.21989E-02 ref=     5.7140    
 checkperc> Increasing con cutoff atoms    61   69 from     0.42968E-02 to     0.53040E-02 ref=     5.7168    
 checkperc> Increasing con cutoff atoms    61   73 from     0.27409E-02 to     0.36862E-02 ref=     3.3012    
 checkperc> Increasing con cutoff atoms   138  146 from     0.17854E-01 to     0.18828E-01 ref=     3.8234    
 checkperc> Increasing con cutoff atoms   138  155 from     0.31773E-01 to     0.31916E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms   141  145 from     0.98224E-02 to     0.10117E-01 ref=     3.2044    
 checkperc> Increasing con cutoff atoms   142  146 from     0.45562E-02 to     0.47091E-02 ref=     2.2799    
 checkperc> Increasing con cutoff atoms   142  147 from     0.62502E-02 to     0.66453E-02 ref=     3.6607    
 checkperc> Increasing con cutoff atoms   143  146 from     0.57484E-02 to     0.63822E-02 ref=     3.3156    
 checkperc> Increasing con cutoff atoms   143  147 from     0.92823E-02 to     0.10620E-01 ref=     4.6606    
 checkperc> Increasing con cutoff atoms   143  149 from     0.66162E-02 to     0.68880E-02 ref=     5.7102    
 checkperc> Increasing con cutoff atoms   143  150 from     0.87627E-02 to     0.88117E-02 ref=     6.7180    
 checkperc> Increasing con cutoff atoms   144  145 from     0.60329E-02 to     0.75453E-02 ref=     1.0188    
 checkperc> Increasing con cutoff atoms   145  155 from     0.91681E-02 to     0.96116E-02 ref=     3.2085    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1743.0    
 decide> The unconnected minima in the chain and their distances are:
     8       12.02     9 
 

 tryconnect> Interpolation for minima 8_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   162
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -445.7951581     RMS=.2495199742     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   12.48     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0982 Dev= 0.07% S= 12.04 time= 2.35
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  26.34

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1246 steps. Energy=    -450.6061068       time=      12.90
 Minus side of path:                    1136 steps. Energy=    -450.3981184       time=      11.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6061068 0.21715         -450.3889593 0.91591E-02     -450.3981184  12.494  12.023   1.938 112.473
        Known (#9)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -456.8164045 0.61793E-01    -456.7546116 0.47692E-03    -456.7550885   1.912   1.912   2.916  74.766
   7     -456.7550885  5.5464        -451.2087276  7.5420        -458.7506890  73.990  67.446   1.797 121.288
  11     -458.7506890  8.4038        -450.3469310 0.25918        -450.6061068  42.961  38.195   1.779 122.515
  12     -450.6061068 0.21715        -450.3889593 0.91591E-02    -450.3981184  12.494  12.023   1.938 112.473
   9     -450.3981184 0.12631        -450.2718071 0.88954        -451.1613492   7.909   7.353  10.554  20.656

 Number of TS in the path       =      5
 Number of cycles               =     19

 Elapsed time=                              3068.41
 OPTIM> # of energy calls=                         42 time=           0.31 %=  0.0
 OPTIM> # of energy+gradient calls=            244701 time=        1798.78 %= 58.6
 OPTIM> # of energy+gradient+Hessian calls=      2415 time=         675.96 %= 22.0
